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Journal of Computational Chemistry|December 16, 2015
A new algorithm for construction of coarse-grained sites of large biomoleculesMin Li, John Z H Zhang, Fei XiaJournal of Computational Chemistry|November 20, 2017
Development of spin-orbit coupling for stochastic configuration interaction techniquesPaul Murphy, Jeremy P Coe, Martin J PatersonJournal of Computational Chemistry|October 28, 2017
Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methodsEnrique M Cabaleiro-Lago, Berta Fernández, Jesús Rodríguez-OteroJournal of Computational Chemistry|November 3, 2017
Reactions involving some gas molecules through sequestration on Al12 Be cluster: An electron density based studyDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|November 22, 2017
The computed force constants and vibrational spectra of tolueneYaoming Xie, James E BoggsJournal of Computational Chemistry|November 23, 2017
Testing the limits of model membrane simulations-bilayer composition and pressure scalingNikoleta Ivanova, Anela IvanovaJournal of Computational Chemistry|November 23, 2017
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementationUğur BozkayaJournal of Computational Chemistry|November 23, 2017
B-factor profile prediction for RNA flexibility using support vector machinesIvantha Guruge, Ghazaleh Taherzadeh, Jian Zhan, et al.Journal of Computational Chemistry|December 16, 2017
Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systemsJonathan Higham, Richard H HenchmanJournal of Computational Chemistry|September 24, 2017
Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteinsAgnieszka S Karczyńska, Cezary Czaplewski, Paweł Krupa, et al.Pageof 594